2-chloro-4-[3-(prop-2-enoxymethyl)phenyl]pyrimidine

C14H13ClN2O — CID 53363692

IUPAC2-chloro-4-[3-(prop-2-enoxymethyl)phenyl]pyrimidine
SMILESC=CCOCc1cccc(-c2ccnc(Cl)n2)c1
InChIInChI=1S/C14H13ClN2O/c1-2-8-18-10-11-4-3-5-12(9-11)13-6-7-16-14(15)17-13/h2-7,9H,1,8,10H2
InChIKeySFLXQVPCWIHCJQ-UHFFFAOYSA-N
MW260.72 g/mol
LogP3.50
Rot. Bonds5

About 2-chloro-4-[3-(prop-2-enoxymethyl)phenyl]pyrimidine

2-chloro-4-[3-(prop-2-enoxymethyl)phenyl]pyrimidine (PubChem CID 53363692) has the molecular formula C14H13ClN2O and a molecular weight of 260.72 g/mol. Its IUPAC name is 2-chloro-4-[3-(prop-2-enoxymethyl)phenyl]pyrimidine.

Molecular Properties

Compound Name2-chloro-4-[3-(prop-2-enoxymethyl)phenyl]pyrimidine
PubChem CID53363692
Molecular FormulaC14H13ClN2O
Molecular Weight260.72 g/mol
Exact Mass260.07
IUPAC Name2-chloro-4-[3-(prop-2-enoxymethyl)phenyl]pyrimidine
SMILESC=CCOCc1cccc(-c2ccnc(Cl)n2)c1
InChIInChI=1S/C14H13ClN2O/c1-2-8-18-10-11-4-3-5-12(9-11)13-6-7-16-14(15)17-13/h2-7,9H,1,8,10H2
InChIKeySFLXQVPCWIHCJQ-UHFFFAOYSA-N
XLogP3.50
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.72
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-(prop-2-enoxymethyl)phenyl]pyrimidine?
The IUPAC name of 2-chloro-4-[3-(prop-2-enoxymethyl)phenyl]pyrimidine (CID 53363692) is 2-chloro-4-[3-(prop-2-enoxymethyl)phenyl]pyrimidine.
What is the SMILES notation for 2-chloro-4-[3-(prop-2-enoxymethyl)phenyl]pyrimidine?
The canonical SMILES for 2-chloro-4-[3-(prop-2-enoxymethyl)phenyl]pyrimidine is C=CCOCc1cccc(-c2ccnc(Cl)n2)c1.
What is the InChIKey of 2-chloro-4-[3-(prop-2-enoxymethyl)phenyl]pyrimidine?
The InChIKey is SFLXQVPCWIHCJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O/c1-2-8-18-10-11-4-3-5-12(9-11)13-6-7-16-14(15)17-13/h2-7,9H,1,8,10H2.
What are the key properties of 2-chloro-4-[3-(prop-2-enoxymethyl)phenyl]pyrimidine?
2-chloro-4-[3-(prop-2-enoxymethyl)phenyl]pyrimidine has a molecular weight of 260.72 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[3-(prop-2-enoxymethyl)phenyl]pyrimidine is sourced from PubChem (CID 53363692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).